1472216
  -OEChem-04242402523D

 38 39  0     1  0  0  0  0  0999 V2000
    3.5560   -3.3172   -0.5070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -4.5535   -0.7775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.9268    0.8358 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.8739   -0.9041    1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396    1.6563   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.5100    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -1.4746   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    0.1399    0.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0995   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    1.5535   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.0914   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    2.3481   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    3.4424   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    3.6991    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -2.4993    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -0.6587   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    4.2462    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -3.0017   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -2.2945    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.1037   -1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -0.6187    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495    0.8972   -1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    0.8799   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    1.6020    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -0.0397   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.2392   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    1.4747   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.9322    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    3.8684   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    4.3248    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    5.2980    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.4484   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.0969   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -1.1737    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    1.5085   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3529    0.5904    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574    2.2686    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    1.9552    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1472216

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
50
31
26
88
21
121
36
122
103
48
90
3
80
105
54
17
20
68
118
124
57
114
74
95
134
130
9
53
109
47
70
62
58
123
29
67
111
104
2
129
55
110
19
42
97
71
102
108
11
15
49
59
76
120
92
33
40
18
63
125
66
56
60
77
115
75
85
106
12
14
133
41
8
13
34
72
99
128
101
23
64
131
16
37
78
35
7
52
44
84
119
73
107
82
43
100
87
4
30
38
65
113
96
24
22
25
93
51
132
94
27
39
5
98
69
83
45
112
127
86
79
28
81
46
32
91
116
117
89
126
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.2
16 0.12
17 -0.15
18 0.15
19 0.62
2 -0.14
20 -0.15
21 0.16
22 -0.15
23 0.39
24 0.28
27 0.15
28 0.15
29 0.15
3 0.25
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.5
5 -0.36
6 -0.57
7 -0.55
8 -0.62
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 6 acceptor
1 7 donor
6 10 11 12 13 14 17 rings
6 8 16 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
001676D800000001

> <PUBCHEM_MMFF94_ENERGY>
70.6808

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17902784494482734075
10483366 6 18339942424448035662
10615611 76 17701841894713678913
10937287 8 18267584804457119972
12422481 6 17898256577488576928
12633257 1 18261941994739855876
13140716 1 18334009518837429619
13590594 115 17907866106444208642
138480 1 18194965145381780716
14251751 93 17762898071577110784
14251764 75 18266750249610416713
14363568 33 18337397032726904236
15081414 286 18268143163464872878
151778 21 18335985358428509277
18785283 64 18334299755853353169
19930381 70 18409727383216517865
20567600 299 18340475677895557801
20621476 13 18336817594193885213
21041028 32 17832701266713546102
21591340 35 18059572537484195089
21860390 5 18342736265523372878
22122407 14 18125176948441209281
22182937 141 18050289468136908784
23559900 14 18266179440177787835
238 59 17757502565612826646
23845131 108 18261956353496534923
444735 79 17827096292275842395
474 4 18412539890820830923
5048184 11 18193835066255942436
5252454 2 18188211034462959020
5939293 188 18336818702680458834
6443956 14 18193274087918947756
9981440 41 18123459750973014226

> <PUBCHEM_SHAPE_MULTIPOLES>
473.93
9.65
6.06
1.17
12.78
0.75
-0.01
-8.17
1.23
-7.61
-0.19
0.77
0.22
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.991

> <PUBCHEM_SHAPE_VOLUME>
276.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$